1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 116911
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N1(C(=O)CC(C1)CO)C1CC1
• Canonical SMILES: OCC1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C8H13NO2/c10-5-6-3-8(11)9(4-6)7-1-2-7/h6-7,10H,1-5H2
• InChIKey: KIINMCIJESQIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: 1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 1017456-88-0
• MDL Number: MFCD10003979
• PubChem SID: 162102628
• PubChem CID: 24275513

CALCULATED PROPERTIES

• Acid pKa: 15.411802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9205181
• LogD (pH = 7.4): -0.92051774
• Log P: -0.92051774
• Molar Refractivity: 40.6673 cm^3
• Polarizability: 15.867072 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.404
• Hydrophobicity(logP): -1.701

Product Information

• Purity: 95%; 95+%